(2R,3R,5S,8R,9S,10R,13R,14S,16R,17R)-2,3,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
PubChem CID: 10342088
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 124.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,5S,8R,9S,10R,13R,14S,16R,17R)-2,3,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C23H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HMPKLQSTGKMRSG-XCMVFPFKSA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -5.387 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.701 |
| Compound Name | (2R,3R,5S,8R,9S,10R,13R,14S,16R,17R)-2,3,14,16-tetrahydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.848912400000001 |
| Inchi | InChI=1S/C23H32O7/c1-21-5-4-14-15(3-2-13-7-16(25)17(26)8-22(13,14)11-24)23(21,29)9-18(27)20(21)12-6-19(28)30-10-12/h6,11,13-18,20,25-27,29H,2-5,7-10H2,1H3/t13-,14-,15+,16+,17+,18+,20-,21+,22+,23-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(C[C@H]([C@@H]2C4=CC(=O)OC4)O)O)CC[C@@H]5[C@@]3(C[C@H]([C@@H](C5)O)O)C=O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Narcissiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asclepias Curassavica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hyperbaena Columbica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Viburnum Grandifolium (Plant) Rel Props:Source_db:cmaup_ingredients